P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.961966 11.961966 11.961966 90.000000 90.000000 90.000000 ATOM -1: X=0.01000000 Y=0.01000000 Z=0.01000000 MULT= 4 ISPLIT= 4 -1: X=0.49000000 Y=0.99000000 Z=0.51000000 -1: X=0.51000000 Y=0.49000000 Z=0.99000000 -1: X=0.99000000 Y=0.51000000 Z=0.49000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.61100000 Y=0.61100000 Z=0.61100000 MULT= 4 ISPLIT= 4 -2: X=0.88900000 Y=0.38900000 Z=0.11100000 -2: X=0.11100000 Y=0.88900000 Z=0.38900000 -2: X=0.38900000 Y=0.11100000 Z=0.88900000 Sb NPT= 781 R0=.000010000 RMT= 2.37 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.38600000 Y=0.38600000 Z=0.38600000 MULT= 4 ISPLIT= 4 -3: X=0.11400000 Y=0.61400000 Z=0.88600000 -3: X=0.88600000 Y=0.11400000 Z=0.61400000 -3: X=0.61400000 Y=0.88600000 Z=0.11400000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503